Metabolomics Structure Database

 
MW REGNO: 38322
Common Name:D-Proline
Systematic Name:(2R)-pyrrolidine-2-carboxylic acid
RefMet Name:D-Proline
Synonyms: [PubChem Synonyms]
Exact Mass:
115.0633 (neutral)    Calculate m/z:
Formula:C5H9NO2
InChIKey:ONIBWKKTOPOVIA-SCSAIBSYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Proline and derivatives [C0004322]
SMILES:C1C[C@H](C(=O)O)NC1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:8988
CHEBI ID:16313
HMDB ID:HMDB0003411
KEGG ID:C00763
Chemspider ID:8640
MetaCyc ID:D-PROLINE
EPA CompTox DB:DTXCID7021104

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 108.64 Å3 molecule-1  
Toplogical Polar Sufrace Area: 49.33 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 0.39  
Molar Refractivity: 29.66  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 4  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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